[(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

C48H71N5O8 — CID 130216062

About [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

[(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (PubChem CID 130216062) has the molecular formula C48H71N5O8 and a molecular weight of 846.12 g/mol. Its IUPAC name is [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• PubChem CID: 130216062
• Molecular Formula: C48H71N5O8
• Molecular Weight: 846.12 g/mol
• Exact Mass: 845.53
• IUPAC Name: [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• SMILES: CNC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)O[C@@H](C/C=C/C=C/CC(C)C(O)C(C=O)CCC(C)=O)/C(C)=C/C=C/C(=O)NC2CCCCC2)N1)C(C)C
• InChI: InChI=1S/C48H71N5O8/c1-33(2)44(49-6)46(58)51-41(31-37-21-12-9-13-22-37)47(59)53-30-18-25-40(52-53)48(60)61-42(34(3)20-17-27-43(56)50-39-23-14-10-15-24-39)26-16-8-7-11-19-35(4)45(57)38(32-54)29-28-36(5)55/h7-9,11-13,16-17,20-22,27,32-33,35,38-42,44-45,49,52,57H,10,14-15,18-19,23-26,28-31H2,1-6H3,(H,50,56)(H,51,58)/b11-7+,16-8+,27-17+,34-20+/t35?,38?,40?,41?,42-,44?,45?/m0/s1
• InChIKey: GMZZHNUMVOLWKV-HUJNMAOTSA-N
• XLogP: 5.39
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.12
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The IUPAC name of [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (CID 130216062) is [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is CNC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)O[C@@H](C/C=C/C=C/CC(C)C(O)C(C=O)CCC(C)=O)/C(C)=C/C=C/C(=O)NC2CCCCC2)N1)C(C)C.

What is the InChIKey of [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The InChIKey is GMZZHNUMVOLWKV-HUJNMAOTSA-N. The full InChI is InChI=1S/C48H71N5O8/c1-33(2)44(49-6)46(58)51-41(31-37-21-12-9-13-22-37)47(59)53-30-18-25-40(52-53)48(60)61-42(34(3)20-17-27-43(56)50-39-23-14-10-15-24-39)26-16-8-7-11-19-35(4)45(57)38(32-54)29-28-36(5)55/h7-9,11-13,16-17,20-22,27,32-33,35,38-42,44-45,49,52,57H,10,14-15,18-19,23-26,28-31H2,1-6H3,(H,50,56)(H,51,58)/b11-7+,16-8+,27-17+,34-20+/t35?,38?,40?,41?,42-,44?,45?/m0/s1.

What are the key properties of [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

[(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate has a molecular weight of 846.12 g/mol, XLogP of 5.39, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130216062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).